Digitonin
TL;DR: Digitonin (CAS 11024-24-1) is a chemical compound with molecular formula C56H92O29 and molecular weight 1228.5724 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Digitonin, Digitin, Digitonine, Digitogenin, glycoside, AI3-44893
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C56H92O29 |
| Molecular Weight | 1228.5724 g/mol |
| XLogP | -3.9 |
| Topological Polar Surface Area (TPSA) | 455.0 Ų |
| Hydrogen Bond Donors | 17 |
| Hydrogen Bond Acceptors | 29 |
| Rotatable Bonds | 14 |
| Exact Mass | 1228.5724 Da |
| Heavy Atoms | 85 |
| Complexity | 2230.0 |
| SMILES | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H](C([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 |
| InChIKey | UVYVLBIGDKGWPX-YCCXZQINSA-N |
Chemical Property Profile of Digitonin
Property Insights of Digitonin
The XLogP value of -3.9 indicates that Digitonin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 455.0 Ų indicates high polarity, suggesting Digitonin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitonin has 17 hydrogen bond donor(s) and 29 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Digitonin?
The CAS number of Digitonin is 11024-24-1.
What is the molecular formula of Digitonin?
The molecular formula of Digitonin is C56H92O29.
What is the molecular weight of Digitonin?
The molecular weight of Digitonin is 1228.5724 g/mol.
Where can I buy Digitonin?
You can request a quote for Digitonin directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Digitonin?
Yes, CoreyChem provides custom synthesis services for Digitonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.